Molecule

ID:54116

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O₂
Molecular Mass
224.64366
Exact Mass
224.03525522
Charge
0
InChI
InChI=1S/C10H9ClN2O2/c1-3-15-10(14)8-4-7(5-12)9(11)13-6(8)2/h4H,3H2,1-2H3
InChIKey
QXZBVLFURRXJLB-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Cl)c(cc1C(=O)OCC)C#N
Isomeric Smiles
c1(c(nc(c(c1)C#N)Cl)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9275465
LogD (pH = 7.4)
1.9275465
Log P
1.9275465
Molar Refractivity
56.8542
Polarizability
21.318773
Polar Surface Area
62.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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